N'-(2-fluoro-5-methylphenyl)-N-(2-methoxybutyl)butanediamide

• ChemBase编号: 536652
• 分子式: C16H23FN2O3
• 平均质量: 310.3638232
• 单一同位素质量: 310.16927083
• SMILES: c1(NC(=O)CCC(=O)NCC(OC)CC)c(ccc(c1)C)F
• Canonical SMILES: CCC(CNC(=O)CCC(=O)Nc1cc(C)ccc1F)OC
• InChI: InChI=1S/C16H23FN2O3/c1-4-12(22-3)10-18-15(20)7-8-16(21)19-14-9-11(2)5-6-13(14)17/h5-6,9,12H,4,7-8,10H2,1-3H3,(H,18,20)(H,19,21)
• InChIKey: WMTYWUKFNPYSDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'-(2-fluoro-5-methylphenyl)-N-(2-methoxybutyl)butanediamide
• IUPAC传统名: N'-(2-fluoro-5-methylphenyl)-N-(2-methoxybutyl)succinamide
• 别名: N-(2-fluoro-5-methylphenyl)-N'-(2-methoxybutyl)succinamide

理论计算性质

JChem

• Acid pKa: 11.958264
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.0007975
• LogD (pH = 7.4): 2.0007863
• Log P: 2.0007975
• 摩尔折射率: 83.7771 cm^3
• 极化性: 31.473303 Å^3
• 极化表面积: 67.43 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.92
• LOG S: -3.1
• 极化表面积: 67.43 Å^2
• 可自由旋转的化学键: 8